[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid

C11H17N2O6PS — CID 67821982

IUPAC[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
SMILESCCCCNC(=O)NS(=O)(=O)c1cccc(P(=O)(O)O)c1
InChIInChI=1S/C11H17N2O6PS/c1-2-3-7-12-11(14)13-21(18,19)10-6-4-5-9(8-10)20(15,16)17/h4-6,8H,2-3,7H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGOLLNTUEJDMAY-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.28
Rot. Bonds6

About [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid

[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid (PubChem CID 67821982) has the molecular formula C11H17N2O6PS and a molecular weight of 336.31 g/mol. Its IUPAC name is [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
PubChem CID67821982
Molecular FormulaC11H17N2O6PS
Molecular Weight336.31 g/mol
Exact Mass336.05
IUPAC Name[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
SMILESCCCCNC(=O)NS(=O)(=O)c1cccc(P(=O)(O)O)c1
InChIInChI=1S/C11H17N2O6PS/c1-2-3-7-12-11(14)13-21(18,19)10-6-4-5-9(8-10)20(15,16)17/h4-6,8H,2-3,7H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGOLLNTUEJDMAY-UHFFFAOYSA-N
XLogP0.28
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
CID 24963668
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
CID 67245179
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
CID 24964016
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid?
The IUPAC name of [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid (CID 67821982) is [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid.
What is the SMILES notation for [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid?
The canonical SMILES for [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid is CCCCNC(=O)NS(=O)(=O)c1cccc(P(=O)(O)O)c1.
What is the InChIKey of [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid?
The InChIKey is XGOLLNTUEJDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O6PS/c1-2-3-7-12-11(14)13-21(18,19)10-6-4-5-9(8-10)20(15,16)17/h4-6,8H,2-3,7H2,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid?
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid has a molecular weight of 336.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid is sourced from PubChem (CID 67821982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).